Cyclobrassinin
PubChem CID: 184579
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| Compound Synonyms | CYCLOBRASSININ, 105748-58-1, Cyclobrassinine, B98CHW7GLP, 2-methylsulfanyl-4,9-dihydro-[1,3]thiazino[6,5-b]indole, 1,3-Thiazino[6,5-b]indole,4,9-dihydro-2-(methylthio)-, 1,3-Thiazino(6,5-b)indole, 4,9-dihydro-2-(methylthio)-, 2-(METHYLSULFANYL)-4H,9H-[1,3]THIAZINO[6,5-B]INDOLE, 4,9-DIHYDRO-2-(METHYLTHIO)-1,3-THIAZINO(6,5-B)INDOLE, 4,9-Dihydro-2-(methylthio)-1,3-thiazino[6,5-b]indole, 9CI, 2-(methylsulfanyl)-4H,9H-(1,3)thiazino(6,5-b)indole, 2-(Methylsulphanyl)-4H,9H-(1,3)thiazino(6,5-b)indole, 2-(Methylsulphanyl)-4H,9H-[1,3]thiazino[6,5-b]indole, 2-methylsulfanyl-4,9-dihydro-(1,3)thiazino(6,5-b)indole, 4,9-Dihydro-2-(methylthio)-1,3-thiazino(6,5-b)indole, 9ci, UNII-B98CHW7GLP, CHEMBL2442561, SCHEMBL12993646, DTXSID70909713, CHEBI:174193, 2-(Methylthio)-4,9-dihydro-[1,3]thiazino[6,5-b]indole, 2-methylsulanyl-4,9-dihydro-[1,3]thiazino[6,5-b]indole, 2-(Methylsulfanyl)-4,9-dihydro[1,3]thiazino[6,5-b]indole |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 78.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CC1CCCCC12 |
| Np Classifier Class | Corynanthe type |
| Deep Smiles | CSC=NCccS6)[nH]cc5cccc6 |
| Heavy Atom Count | 15.0 |
| Classyfire Class | Indoles and derivatives |
| Description | Isolated from Chinese cabbage (Brassica campestris sspecies pekinensis)(Cruciferae) heads inoculated with Pseudomonas cichorii. Cyclobrassinin is found in many foods, some of which are chinese cabbage, brassicas, chinese mustard, and swede. |
| Scaffold Graph Node Level | C1CCC2C(C1)NC1SCNCC12 |
| Classyfire Subclass | Indoles |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 280.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-methylsulfanyl-4,9-dihydro-[1,3]thiazino[6,5-b]indole |
| Class | Indoles and derivatives |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 3.3 |
| Superclass | Organoheterocyclic compounds |
| Subclass | Indoles |
| Gsk 4 400 Rule | True |
| Molecular Formula | C11H10N2S2 |
| Scaffold Graph Node Bond Level | C1=NCc2c([nH]c3ccccc23)S1 |
| Inchi Key | MVMVWNMQGBYIDM-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 1.0 |
| State | Solid |
| Synonyms | 4,9-Dihydro-2-(methylthio)-1,3-thiazino[6,5-b]indole, 9CI, 4,9-dihydro-2-(methylthio)-1,3-thiazino[6,5-b]Indole, 9ci, 2-(Methylsulphanyl)-4H,9H-[1,3]thiazino[6,5-b]indole, Cyclobrassinin, cyclobrassinin |
| Substituent Name | Indole, Benzenoid, Heteroaromatic compound, Pyrrole, Azacycle, Organic 1,3-dipolar compound, Propargyl-type 1,3-dipolar organic compound, Sulfenyl compound, Thioether, Hydrocarbon derivative, Organosulfur compound, Organonitrogen compound, Aromatic heteropolycyclic compound |
| Esol Class | Soluble |
| Functional Groups | cSC(=NC)SC, c[nH]c |
| Compound Name | Cyclobrassinin |
| Kingdom | Organic compounds |
| Exact Mass | 234.029 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 234.029 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 234.3 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C11H10N2S2/c1-14-11-12-6-8-7-4-2-3-5-9(7)13-10(8)15-11/h2-5,13H,6H2,1H3 |
| Smiles | CSC1=NCC2=C(S1)NC3=CC=CC=C23 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | 3-alkylindoles |
| Np Classifier Superclass | Tryptophan alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Brassica Juncea (Plant) Rel Props:Source_db:fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Brassica Napus (Plant) Rel Props:Source_db:fooddb_chem_all - 3. Outgoing r'ship
FOUND_INto/from Brassica Oleracea (Plant) Rel Props:Source_db:fooddb_chem_all - 4. Outgoing r'ship
FOUND_INto/from Brassica Rapa (Plant) Rel Props:Source_db:fooddb_chem_all